Magnetic quadratic nodal lines in half-metallic anode material TiF3: A first-principles study

Abstract

It is anticipated that nodal line materials may demonstrate unique physical phenomena. The traditional nodal line materials have a linear energy distribution surrounding them. A recent prediction is that systems may similarly stabilize nodal lines with a quadratic or cubic energy dispersion. This work focuses on a half-metal anode material, TiF3, which has already been predicted to host stable ferromagnetism and half-metallicity under Li insertion. Using first-principles calculation, we predicted for the first time that TiF3, a ferromagnetic material, has completely spin-polarized quadratic nodal lines along the Γ-X path. The half-metallic state and the spin-polarized quadratic nodal lines are robust to uniform strains (from −3 to +3 %). TiF3 can be regarded as a promising platform for deepening our comprehension of magnetic quadratic nodal lines in half-metals.